Basic information
- CAS
42540-91-0- Standard SMILES
O=C([O-])c1noc2cc([N+](=O)[O-])ccc12- InChIKey
ZLEFVQVMLIQEOU-UHFFFAOYSA-M- Molecular formula
- C8H3N2O5-
- Average molar mass
- 207.12 g/mol
- Monoisotopic mass
- 207.0041962
Names & identifiers
- Preferred name
- 6-Nitro-1,2-benzisoxazole-3-carboxylic acid (1-)
- IUPAC
- 6-nitro-1,2-benzoxazole-3-carboxylate
Names & synonyms
6-NITRO-1,2-BENZISOXAZOLE-3-CARBOXYLIC ACID (1-)42540-91-06-nitro-1,2-benzoxazole-3-carboxylateDTXSID10195335
Database identifiers
- CAS
42540-91-0- PubChem CID
- 39227
- DTXSID
DTXSID10195335
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- -1
- Complexity
- 284
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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